HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound NMN

Identifiers

  • Canonical SMILES: 
    NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
  • IUPAC name: 
    3-carbamoyl-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium
  • InChi: 
    InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p+1/t7-,8-,9-,11-/m1/s1
  • InChiKey: 
    DAYLJWODMCOQEW-TURQNECASA-O

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

14181 DB03227

RNA-SM complexes

PDB code Deposition date Reference publication
8gxc Sept. 19, 2022 Xu Xiaochen, Egger Michaela, Li Chunyan, Chen Hao, Micura Ronald, Ren Aiming. . Structure-based investigations of the NAD+-II riboswitch Nucleic Acids Research
8gxc Sept. 19, 2022 Xu Xiaochen, Egger Michaela, Li Chunyan, Chen Hao, Micura Ronald, Ren Aiming. . Structure-based investigations of the NAD+-II riboswitch Nucleic Acids Research
8hb1 Oct. 27, 2022 Peng Xuemei, Liao Wenjian, Lin Xiaowei, Lilley David M J, Huang Lin. . Crystal structures of the NAD+-II riboswitch reveal two distinct ligand-binding pockets Nucleic Acids Research
8hb1 Oct. 27, 2022 Peng Xuemei, Liao Wenjian, Lin Xiaowei, Lilley David M J, Huang Lin. . Crystal structures of the NAD+-II riboswitch reveal two distinct ligand-binding pockets Nucleic Acids Research
8hb8 Oct. 27, 2022 Peng Xuemei, Liao Wenjian, Lin Xiaowei, Lilley David M J, Huang Lin. . Crystal structures of the NAD+-II riboswitch reveal two distinct ligand-binding pockets Nucleic Acids Research
8hb8 Oct. 27, 2022 Peng Xuemei, Liao Wenjian, Lin Xiaowei, Lilley David M J, Huang Lin. . Crystal structures of the NAD+-II riboswitch reveal two distinct ligand-binding pockets Nucleic Acids Research
8hba Oct. 27, 2022 Peng Xuemei, Liao Wenjian, Lin Xiaowei, Lilley David M J, Huang Lin. . Crystal structures of the NAD+-II riboswitch reveal two distinct ligand-binding pockets Nucleic Acids Research
8i3z Jan. 18, 2023 Peng Xuemei, Liao Wenjian, Lin Xiaowei, Lilley David M J, Huang Lin. . Crystal structures of the NAD+-II riboswitch reveal two distinct ligand-binding pockets Nucleic Acids Research
8i3z Jan. 18, 2023 Peng Xuemei, Liao Wenjian, Lin Xiaowei, Lilley David M J, Huang Lin. . Crystal structures of the NAD+-II riboswitch reveal two distinct ligand-binding pockets Nucleic Acids Research

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 335.06 g/mol
HBA 6
HBD 5
HBA + HBD
AlogP -2.20
TPSA 163.42
RB 5

Radar chart